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26565-49-1 | 1H-Pyrazolium, 1,2,3-trimethyl-5-phenyl-, iodide (1:1)
CAS No: 26565-49-1 Catalog No: AG002TPW MDL No:
Product Description
Catalog Number:
AG002TPW
Chemical Name:
1H-Pyrazolium, 1,2,3-trimethyl-5-phenyl-, iodide (1:1)
CAS Number:
26565-49-1
Molecular Formula:
C12H17IN2
Molecular Weight:
316.1813
IUPAC Name:
1,2,3-trimethyl-5-phenyl-1,3-dihydropyrazol-1-ium;iodide
InChI:
InChI=1S/C12H16N2.HI/c1-10-9-12(14(3)13(10)2)11-7-5-4-6-8-11;/h4-10H,1-3H3;1H
InChI Key:
NGIWJBQPXJBLHV-UHFFFAOYSA-N
SMILES:
CC1C=C([NH+](N1C)C)c1ccccc1.[I-]
Properties
Complexity:
229
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
316.044g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
316.186g/mol
Monoisotopic Mass:
316.044g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
7.7A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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